Information card for entry 7045058

Structure parameters

• Formula: C37 H30 Cl2 N4 Ni0.5 O5 S
• Calculated formula: C37 H30 Cl2 N4 Ni0.5 O5 S
• Title of publication: Supramolecular frameworks based on 5,10,15,20-tetra(4-carboxyphenyl)porphyrins.
• Authors of publication: Morshedi, Mahbod; Ward, Jas S.; Kruger, Paul E.; White, Nicholas G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 783 - 790
• a: 11.4326 ± 0.0006 Å
• b: 29.0833 ± 0.0011 Å
• c: 11.5789 ± 0.0007 Å
• α: 90°
• β: 116.102 ± 0.007°
• γ: 90°
• Cell volume: 3457.3 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections: 0.1845
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9772
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No